1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethan-1-amine

• ChemBase ID: 236028
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1Cc1ccccc1)C(N)C
• Canonical SMILES: CC(c1noc(n1)Cc1ccccc1)N
• InChI: InChI=1S/C11H13N3O/c1-8(12)11-13-10(15-14-11)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3
• InChIKey: CHEZCXNPSVEFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethanamine
• Synonyms: 1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD14625734
• PubChem SID: 164291938
• PubChem CID: 61326226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23639575
• LogD (pH = 7.4): 1.452458
• Log P: 1.9347596
• Molar Refractivity: 58.3147 cm^3
• Polarizability: 21.995401 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.592

Product Information

• Purity: 95%